English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Chalcones (1,3-diaryl-2-propen-1-ones) (Fig. 1) are important intermediates for the synthesis of biologically active compounds such as flavonoids, isoflavonoids and their derivatives.1 Due to their bio-physicochemical properties, among which we highlight the antioxidant activity, the chalcones have been the focus of experimental and theoretical investigations.1,2 Their properties are related, among other factors, to its great conformational freedom, as well as to the several patterns of substitution of A and B rings.4 trimethoxy-chalcone (chalcone) molecule. Moreover, it will be compared two different approaches for determining the chemical shift of the chalcone. In the first one (I), the absolute shieldings (σ) for all carbon atoms in each geometrically optimized conformers of the 2’-hydroxy-3,4,5-trimethoxy-chalcone molecule were calculated using the GIAO approximation at the mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) (NMR// optimization) level of theory, and further used to generate weighted average values for each atom considering the previously obtained conformational distribution, σaver. In the second one (II), only the σ for the lowest energetic conformer was taken to account, σlowe.

Conformational Analysis, MC Simulation, Experimental and GIAO-DFT 13C NMR Calculation on 2’-Hydroxy-3,4,5-Trimethoxy-Chalcone